Molecules as complex adaptative systems: constrained molecular properties and their biochemical significance

Area of Science:

• Molecular dynamics and computational chemistry.
• Biochemistry and biophysics.
• Chemical physics.

Background:

• Molecular structure is defined by form, function, and fluctuation, creating a property space.
• Interactions between chemical compounds and their environment lead to emergent properties (e.g., solubility).
• Adaptability between molecules and their environment amplifies molecular recognition.

Purpose of the Study:

• To explore how molecular interactions and constraints influence property spaces.
• To investigate property space constraints when molecules are covalently incorporated into larger structures.
• To understand the biological and pharmacological implications of these constraints.

Main Methods:

• Utilizing the GRID/VolSurf software for computational analysis.
• Assessing changes in polarity and hydrophobicity fields of molecular constituents.
• Examining molecular property spaces and emergent properties.

Main Results:

• Emergent properties like solubility arise from molecular complex systems, not isolated molecules.
• Constraints on property spaces occur when molecules are covalently linked.
• Amino acid residues in peptides show increased polarity and hydrophobicity compared to isolated amino acids.

Conclusions:

• Molecular adaptability is crucial for molecular recognition in biological systems.
• Covalent incorporation of molecules into larger structures imposes constraints on their property spaces.
• Understanding these constraints offers new avenues for biological and pharmacological research.